#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:25:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181043 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212392.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2212392_Fobs loop_ _publ_author_name 'Wasson, Anna E.' 'LaDuca, Robert L.' _publ_section_title ; Poly[(\m~4~-3-pyridylphosphonato-\k^4^-N:O:O':O'')cobalt(II)] ; _journal_coeditor_code WK2043 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m462 _journal_page_last m464 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 117.191 _cell_angle_gamma 90.000 _cell_length_a 5.1510 _cell_length_b 15.0236 _cell_length_c 9.5778 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.7506 _cod_data_source_file wk2043Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mono2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.13 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 815.07 849.65 22.29 o 2 0 0 6780.72 6965.45 74.23 o 3 0 0 1382.57 1329.32 32.03 o 4 0 0 1058.14 1007.21 36.78 o 5 0 0 402.00 434.41 30.66 o 6 0 0 459.65 531.08 57.34 o 1 1 0 8233.98 8160.79 60.65 o 2 1 0 255.68 213.40 5.84 o 3 1 0 5348.34 5235.55 54.82 o 4 1 0 138.25 139.26 10.91 o 5 1 0 463.88 461.72 19.80 o 6 1 0 388.02 479.45 39.62 o 0 2 0 6307.62 6102.90 83.52 o 1 2 0 716.07 714.07 8.96 o 2 2 0 2145.93 2078.23 21.82 o 3 2 0 1102.03 1103.70 17.99 o 4 2 0 925.44 907.95 21.58 o 5 2 0 670.37 632.22 28.56 o 1 3 0 1170.72 1132.20 12.50 o 2 3 0 616.35 738.67 11.27 o 3 3 0 1832.50 1796.92 24.35 o 4 3 0 10.37 13.43 7.79 o 5 3 0 201.87 232.97 16.67 o 0 4 0 232.41 243.71 9.27 o 1 4 0 1440.35 1543.90 15.11 o 2 4 0 3362.41 3454.03 29.22 o 3 4 0 43.80 62.79 5.65 o 4 4 0 42.22 61.93 11.56 o 5 4 0 7.86 14.91 11.23 o 1 5 0 223.68 292.21 7.59 o 2 5 0 594.41 583.00 10.82 o 3 5 0 522.10 580.24 12.84 o 4 5 0 111.27 119.23 13.47 o 5 5 0 381.64 391.85 23.95 o 0 6 0 3361.95 3304.65 40.44 o 1 6 0 4839.42 5013.51 41.03 o 2 6 0 820.79 906.33 14.13 o 3 6 0 6.72 2.91 5.88 o 4 6 0 26.43 40.50 10.82 o 5 6 0 61.22 62.90 15.78 o 1 7 0 536.38 543.65 11.96 o 2 7 0 116.07 101.68 6.32 o 3 7 0 1173.40 1126.60 22.88 o 4 7 0 285.00 301.35 19.25 o 5 7 0 22.64 7.84 13.16 o 0 8 0 5826.88 5989.11 99.58 o 1 8 0 115.18 142.79 7.68 o 2 8 0 1992.05 1980.38 27.09 o 3 8 0 1.35 -1.84 7.45 o 4 8 0 508.40 529.23 29.75 o 5 8 0 141.37 163.37 18.16 o 1 9 0 5397.80 5446.72 52.10 o 2 9 0 149.01 160.85 9.81 o 3 9 0 2386.06 2393.22 40.86 o 4 9 0 389.34 457.33 26.14 o 5 9 0 348.31 371.77 25.70 o 0 10 0 1649.73 1735.60 30.10 o 1 10 0 862.72 845.83 17.29 o 2 10 0 6240.54 6109.62 64.87 o 3 10 0 3.04 3.44 7.40 o 4 10 0 876.05 892.71 30.97 o 5 10 0 138.07 157.44 19.62 o 1 11 0 8196.90 8004.83 85.77 o 2 11 0 114.47 113.33 9.53 o 3 11 0 458.02 495.50 19.35 o 4 11 0 308.88 367.79 22.74 o 5 11 0 812.89 852.94 46.97 o 0 12 0 1437.15 1442.69 43.96 o 1 12 0 1704.18 1730.67 30.32 o 2 12 0 3981.30 3909.79 46.67 o 3 12 0 41.79 64.15 10.85 o 4 12 0 535.69 548.30 31.60 o 1 13 0 439.90 472.16 16.77 o 2 13 0 42.79 58.17 9.35 o 3 13 0 21.74 8.72 10.42 o 4 13 0 785.99 747.20 30.30 o 0 14 0 25.35 12.02 10.72 o 1 14 0 13.41 21.04 8.99 o 2 14 0 340.45 393.02 18.57 o 3 14 0 56.99 49.90 11.61 o 4 14 0 325.13 345.60 26.10 o 1 15 0 118.93 140.76 11.84 o 2 15 0 42.26 47.50 11.80 o 3 15 0 266.64 334.22 25.77 o 4 15 0 0.71 30.19 21.95 o 0 16 0 635.76 616.93 28.49 o 1 16 0 82.55 100.34 13.69 o 2 16 0 188.74 188.86 17.64 o 3 16 0 359.52 304.88 34.03 o 1 17 0 899.99 871.31 36.47 o 2 17 0 355.15 389.93 28.73 o 3 17 0 4.99 18.03 30.54 o 0 18 0 41.65 34.86 20.35 o 1 18 0 98.66 119.40 20.25 o 2 18 0 601.27 615.00 33.57 o 1 19 0 1368.00 1253.61 47.64 o -6 1 1 115.03 103.37 16.68 o -5 1 1 180.27 183.47 13.27 o -4 1 1 152.50 175.10 14.43 o -3 1 1 0.48 -4.60 4.60 o -2 1 1 146.87 140.79 9.15 o -1 1 1 2687.42 2729.78 24.79 o 0 1 1 3337.23 3266.83 29.68 o 1 1 1 11860.61 12293.95 84.56 o 2 1 1 556.91 589.64 10.45 o 3 1 1 393.61 375.96 14.84 o 4 1 1 417.57 445.66 18.22 o 5 1 1 0.10 -1.31 12.70 o -6 2 1 144.81 184.96 20.14 o -5 2 1 711.98 709.57 21.27 o -4 2 1 530.05 521.98 16.52 o -3 2 1 1908.21 1914.56 23.78 o -2 2 1 1474.35 1475.61 17.28 o -1 2 1 609.96 655.48 7.80 o 0 2 1 1773.79 1809.48 17.29 o 1 2 1 13988.70 14084.39 104.45 o 2 2 1 1.17 5.08 3.49 o 3 2 1 1333.53 1366.08 21.26 o 4 2 1 69.76 71.75 10.38 o 5 2 1 116.44 125.01 16.83 o -6 3 1 633.25 621.64 28.38 o -5 3 1 1860.11 1793.55 33.96 o -4 3 1 6.03 5.76 7.22 o -3 3 1 635.49 687.67 13.72 o -2 3 1 769.43 665.91 9.51 o -1 3 1 68.67 109.97 4.30 o 0 3 1 12212.52 12114.06 88.07 o 1 3 1 23.04 47.47 3.59 o 2 3 1 872.70 905.99 13.49 o 3 3 1 3635.34 3506.57 38.59 o 4 3 1 4389.09 4249.85 59.93 o 5 3 1 1.42 15.85 12.45 o -6 4 1 29.73 42.15 28.69 o -5 4 1 1299.65 1231.74 47.53 o -4 4 1 606.50 604.39 14.79 o -3 4 1 3024.11 3036.08 31.24 o -2 4 1 2701.07 2814.90 24.73 o -1 4 1 261.02 250.38 7.01 o 0 4 1 4926.37 5150.12 39.04 o 1 4 1 5321.47 5287.41 41.71 o 2 4 1 4.73 9.33 3.23 o 3 4 1 1677.05 1710.39 21.33 o 4 4 1 2.81 -8.56 8.56 o 5 4 1 440.62 461.96 29.52 o -6 5 1 381.49 473.25 40.01 o -5 5 1 726.95 670.61 27.17 o -4 5 1 318.95 330.23 14.72 o -3 5 1 329.94 361.29 10.51 o -2 5 1 4435.98 4249.56 37.92 o -1 5 1 13.96 7.90 3.36 o 0 5 1 7369.19 7330.26 63.97 o 1 5 1 64.33 111.37 5.26 o 2 5 1 2522.27 2517.70 26.56 o 3 5 1 1128.05 1072.37 21.72 o 4 5 1 2263.66 2225.41 46.89 o 5 5 1 172.50 174.53 18.76 o -6 6 1 703.82 629.27 60.11 o -5 6 1 578.70 558.80 25.44 o -4 6 1 734.36 784.12 20.11 o -3 6 1 3394.68 3450.42 47.61 o -2 6 1 191.55 257.73 7.44 o -1 6 1 4716.54 4441.97 52.46 o 0 6 1 1114.60 1295.00 19.27 o 1 6 1 2131.87 2076.62 22.21 o 2 6 1 1238.76 1311.51 18.26 o 3 6 1 2112.88 2018.88 31.25 o 4 6 1 103.19 127.29 14.14 o 5 6 1 662.36 710.29 34.53 o -5 7 1 212.14 216.96 20.41 o -4 7 1 1029.14 1029.69 26.63 o -3 7 1 1570.00 1593.46 27.94 o -2 7 1 1934.44 1889.32 24.83 o -1 7 1 2479.77 2685.42 29.31 o 0 7 1 1789.11 1737.07 22.06 o 1 7 1 487.04 516.50 10.72 o 2 7 1 8593.61 8643.12 74.41 o 3 7 1 5.05 -4.95 9.55 o 4 7 1 679.86 655.52 25.80 o 5 7 1 472.63 532.63 27.61 o -5 8 1 278.04 269.65 21.08 o -4 8 1 416.12 449.26 21.13 o -3 8 1 255.44 269.17 12.59 o -2 8 1 7.75 10.23 5.22 o -1 8 1 5847.34 5661.67 51.86 o 0 8 1 1467.69 1497.77 18.21 o 1 8 1 92.09 100.74 6.17 o 2 8 1 309.40 361.67 12.13 o 3 8 1 1694.54 1769.02 34.49 o 4 8 1 33.10 44.51 12.76 o 5 8 1 1105.48 1101.51 38.47 o -5 9 1 18.49 18.93 13.51 o -4 9 1 624.84 593.25 24.21 o -3 9 1 938.97 949.34 22.02 o -2 9 1 233.76 264.79 10.93 o -1 9 1 899.21 948.74 18.00 o 0 9 1 1289.55 1304.81 17.44 o 1 9 1 609.28 599.53 14.31 o 2 9 1 5302.61 5222.26 58.04 o 3 9 1 200.80 211.49 14.44 o 4 9 1 2.86 -3.58 12.08 o 5 9 1 343.44 375.74 30.75 o -5 10 1 96.05 117.87 21.92 o -4 10 1 10.12 7.20 10.60 o -3 10 1 235.87 254.25 14.85 o -2 10 1 961.83 1011.15 19.94 o -1 10 1 1770.17 1897.10 32.12 o 0 10 1 1070.16 1052.50 16.07 o 1 10 1 125.36 162.66 9.44 o 2 10 1 5.67 15.63 7.58 o 3 10 1 55.20 53.15 10.16 o 4 10 1 28.52 20.53 19.58 o 5 10 1 17.95 41.09 23.31 o -5 11 1 366.73 362.30 25.53 o -4 11 1 25.62 15.96 16.93 o -3 11 1 23.20 21.70 8.04 o -2 11 1 296.47 327.95 13.00 o -1 11 1 36.53 35.57 6.56 o 0 11 1 13.74 8.85 6.31 o 1 11 1 294.18 299.60 11.94 o 2 11 1 32.23 29.94 8.11 o 3 11 1 58.72 56.29 10.34 o 4 11 1 192.42 200.66 25.04 o -5 12 1 43.95 90.19 29.30 o -4 12 1 100.23 78.93 22.89 o -3 12 1 103.38 115.78 14.57 o -2 12 1 337.90 359.67 13.80 o -1 12 1 738.70 741.88 19.80 o 0 12 1 1319.59 1295.35 25.52 o 1 12 1 828.08 826.94 20.85 o 2 12 1 32.90 40.30 8.38 o 3 12 1 799.93 796.45 25.07 o 4 12 1 58.88 57.61 15.86 o -4 13 1 890.29 906.98 32.02 o -3 13 1 117.02 157.02 13.63 o -2 13 1 148.74 190.45 11.22 o -1 13 1 106.08 150.67 16.59 o 0 13 1 18.66 28.91 7.53 o 1 13 1 242.46 263.51 13.91 o 2 13 1 2683.74 2588.26 40.25 o 3 13 1 39.01 26.36 13.75 o 4 13 1 89.37 94.81 51.70 o -4 14 1 464.49 525.37 30.89 o -3 14 1 7.59 28.29 12.48 o -2 14 1 87.06 107.77 11.18 o -1 14 1 2178.75 2049.35 34.95 o 0 14 1 179.91 186.65 12.43 o 1 14 1 485.91 481.39 21.80 o 2 14 1 1227.92 1232.79 37.94 o 3 14 1 1615.20 1654.33 43.36 o 4 14 1 526.69 547.08 43.00 o -4 15 1 1660.95 1690.96 134.84 o -3 15 1 901.45 953.66 37.39 o -2 15 1 831.70 765.02 25.31 o -1 15 1 62.68 77.50 11.22 o 0 15 1 674.51 703.94 23.54 o 1 15 1 1162.99 1187.37 34.81 o 2 15 1 1531.14 1591.38 41.76 o 3 15 1 139.35 143.99 21.05 o -3 16 1 359.00 344.30 28.14 o -2 16 1 45.10 67.56 16.04 o -1 16 1 3563.07 3514.06 57.57 o 0 16 1 380.24 419.60 20.08 o 1 16 1 652.53 633.12 26.42 o 2 16 1 0.42 -2.87 12.31 o 3 16 1 518.64 612.52 33.69 o -3 17 1 381.68 454.34 31.45 o -2 17 1 584.01 590.82 26.36 o -1 17 1 30.94 43.85 11.10 o 0 17 1 1273.66 1239.55 48.48 o 1 17 1 15.96 31.97 16.15 o 2 17 1 973.37 906.23 32.85 o -2 18 1 231.71 259.22 25.34 o -1 18 1 429.57 471.67 26.70 o 0 18 1 0.09 6.07 16.61 o 1 18 1 1640.02 1583.79 62.44 o 2 18 1 1.09 2.24 21.39 o -2 19 1 394.35 391.47 51.67 o -1 19 1 125.50 144.00 19.63 o 0 19 1 762.80 772.78 56.42 o 1 19 1 480.25 530.98 41.43 o -6 0 2 125.70 149.30 19.10 o -5 0 2 407.25 398.92 23.06 o -4 0 2 2271.02 2206.90 47.46 o -3 0 2 1893.58 1978.51 47.38 o -2 0 2 11286.87 10792.38 108.14 o -1 0 2 10097.23 10375.25 106.81 o 0 0 2 140.47 173.60 8.81 o 1 0 2 4559.83 4992.06 85.48 o 2 0 2 972.93 866.89 19.32 o 3 0 2 69.04 91.14 15.30 o 4 0 2 2852.91 2748.21 75.40 o 5 0 2 108.97 109.63 23.53 o -6 1 2 80.72 85.82 12.60 o -5 1 2 2196.32 2020.95 35.42 o -4 1 2 3548.74 3396.98 43.76 o -3 1 2 4802.79 4755.91 49.66 o -2 1 2 1963.20 2046.75 21.37 o -1 1 2 6813.41 6971.81 51.55 o 0 1 2 191.53 207.58 6.53 o 1 1 2 10315.02 10257.49 73.39 o 2 1 2 2271.56 2302.16 24.71 o 3 1 2 80.50 98.91 9.37 o 4 1 2 701.91 719.13 27.07 o 5 1 2 774.42 733.80 31.01 o -6 2 2 84.78 112.94 16.10 o -5 2 2 102.92 141.29 11.34 o -4 2 2 553.60 541.90 16.26 o -3 2 2 104.25 123.27 8.69 o -2 2 2 2512.31 2448.82 22.38 o -1 2 2 5527.24 5759.80 42.18 o 0 2 2 7696.67 7784.35 78.48 o 1 2 2 441.41 520.14 8.86 o 2 2 2 6422.12 6353.73 52.14 o 3 2 2 190.00 210.92 14.77 o 4 2 2 1896.85 1851.94 42.79 o 5 2 2 7.89 30.30 15.59 o -6 3 2 412.86 469.96 26.91 o -5 3 2 963.01 908.02 24.42 o -4 3 2 369.98 359.25 14.47 o -3 3 2 2850.67 2860.06 31.26 o -2 3 2 186.98 214.97 5.61 o -1 3 2 5461.62 5590.02 44.25 o 0 3 2 180.60 195.63 5.11 o 1 3 2 1235.07 1133.69 13.96 o 2 3 2 1731.46 1829.06 21.73 o 3 3 2 76.52 103.14 9.39 o 4 3 2 73.96 96.20 11.44 o 5 3 2 69.92 84.07 17.12 o -6 4 2 489.25 492.43 28.07 o -5 4 2 1.04 -1.02 7.93 o -4 4 2 236.07 259.63 11.70 o -3 4 2 204.95 246.91 8.92 o -2 4 2 519.26 539.54 8.92 o -1 4 2 359.40 391.56 7.22 o 0 4 2 1843.09 1741.38 18.39 o 1 4 2 61.62 77.12 4.77 o 2 4 2 277.04 283.25 7.84 o 3 4 2 2.83 2.55 6.69 o 4 4 2 13.76 22.84 16.08 o 5 4 2 337.73 331.98 28.81 o -6 5 2 160.69 201.82 24.26 o -5 5 2 568.99 585.27 22.78 o -4 5 2 199.09 204.31 11.93 o -3 5 2 548.24 559.08 12.51 o -2 5 2 14.53 2.80 3.20 o -1 5 2 4212.81 4511.67 36.43 o 0 5 2 487.82 463.75 8.42 o 1 5 2 939.41 985.19 14.20 o 2 5 2 1406.82 1443.36 21.80 o 3 5 2 1271.10 1264.68 24.83 o 4 5 2 402.98 402.98 22.55 o 5 5 2 37.43 30.24 18.83 o -6 6 2 2.11 25.04 14.31 o -5 6 2 26.37 13.81 9.07 o -4 6 2 235.33 264.29 13.38 o -3 6 2 66.34 82.36 7.89 o -2 6 2 4088.34 4162.78 36.58 o -1 6 2 956.02 913.53 12.25 o 0 6 2 106.12 160.11 5.91 o 1 6 2 223.23 240.74 7.86 o 2 6 2 9.63 16.49 8.68 o 3 6 2 381.78 377.82 14.98 o 4 6 2 110.75 145.53 30.89 o 5 6 2 95.43 117.07 35.45 o -6 7 2 264.48 305.39 33.72 o -5 7 2 806.92 795.47 28.71 o -4 7 2 484.79 483.27 18.37 o -3 7 2 316.12 372.74 13.28 o -2 7 2 921.86 959.34 16.77 o -1 7 2 2615.82 2840.86 30.32 o 0 7 2 5.15 8.41 4.63 o 1 7 2 3678.80 3561.87 34.34 o 2 7 2 745.08 714.06 16.15 o 3 7 2 5.28 16.43 8.58 o 4 7 2 588.05 545.82 24.65 o 5 7 2 225.12 192.81 43.21 o -6 8 2 268.13 310.62 46.63 o -5 8 2 371.49 427.77 23.89 o -4 8 2 652.34 610.59 20.77 o -3 8 2 327.57 332.78 13.49 o -2 8 2 4459.24 4318.92 44.23 o -1 8 2 1262.21 1299.36 19.21 o 0 8 2 830.92 774.24 12.89 o 1 8 2 151.21 174.02 8.09 o 2 8 2 350.49 363.44 13.59 o 3 8 2 223.17 261.71 15.25 o 4 8 2 407.73 426.94 24.55 o 5 8 2 17.78 21.93 34.90 o -5 9 2 372.93 405.04 24.29 o -4 9 2 346.82 403.51 18.92 o -3 9 2 1398.92 1451.17 27.21 o -2 9 2 524.67 531.25 13.90 o -1 9 2 2776.77 2572.49 32.05 o 0 9 2 1523.49 1452.13 19.12 o 1 9 2 1505.69 1436.48 22.45 o 2 9 2 53.66 42.50 8.30 o 3 9 2 1520.40 1605.41 34.07 o 4 9 2 0.52 10.05 17.31 o -5 10 2 608.39 582.87 28.19 o -4 10 2 1143.06 1160.77 29.84 o -3 10 2 910.18 937.82 22.09 o -2 10 2 1956.04 1972.50 28.40 o -1 10 2 1031.38 1107.85 19.42 o 0 10 2 4425.86 4269.94 40.26 o 1 10 2 1053.08 1094.48 37.30 o 2 10 2 2570.91 2570.93 38.21 o 3 10 2 25.31 23.82 10.46 o 4 10 2 463.55 474.62 30.87 o -5 11 2 85.04 82.27 15.98 o -4 11 2 198.28 227.76 17.06 o -3 11 2 3758.04 3712.78 49.65 o -2 11 2 1167.13 1111.59 21.65 o -1 11 2 3737.09 3698.30 41.68 o 0 11 2 2692.73 2585.92 39.35 o 1 11 2 18.01 27.12 8.54 o 2 11 2 361.83 390.37 15.73 o 3 11 2 2756.18 2841.47 56.61 o 4 11 2 0.32 36.55 21.18 o -5 12 2 386.82 377.17 30.02 o -4 12 2 1410.17 1435.21 45.53 o -3 12 2 1265.41 1306.88 30.77 o -2 12 2 558.76 530.66 15.58 o -1 12 2 287.53 325.13 16.64 o 0 12 2 2866.04 2800.05 57.21 o 1 12 2 148.56 159.59 14.72 o 2 12 2 905.15 932.12 25.89 o 3 12 2 24.43 44.94 17.75 o 4 12 2 175.29 204.24 24.70 o -4 13 2 5.87 38.93 13.79 o -3 13 2 1284.79 1258.63 31.34 o -2 13 2 69.56 88.73 11.52 o -1 13 2 2471.36 2479.03 55.67 o 0 13 2 0.48 -2.69 7.88 o 1 13 2 1051.35 1026.67 39.50 o 2 13 2 647.30 682.73 27.99 o 3 13 2 1671.80 1682.63 48.13 o 4 13 2 18.14 -30.50 30.50 o -4 14 2 227.80 286.34 24.99 o -3 14 2 269.40 313.27 18.37 o -2 14 2 3.46 -2.96 12.28 o -1 14 2 8.77 7.00 9.65 o 0 14 2 1878.36 1872.95 37.53 o 1 14 2 1.30 -8.73 8.73 o 2 14 2 744.76 745.17 28.26 o 3 14 2 51.43 52.00 17.58 o -4 15 2 79.04 95.83 19.07 o -3 15 2 73.70 98.06 16.79 o -2 15 2 79.01 113.22 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